ACCESSION: MSBNK-BAFG-CSL23111018284
RECORD_TITLE: 4-(4-Chloro-2-methylphenoxy)butanoic acid; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 4-(4-Chloro-2-methylphenoxy)butanoic acid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C11H13ClO3
CH$EXACT_MASS: 228.0553
CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O
CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
CH$LINK: CAS 94-81-5
CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.775 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000g-9100000000-d76ee6a853bc35adfe5c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  37.0066 0.6 84
  38.0141 0.5 70
  39.0228 4.4 619
  41.0381 3.7 520
  43.0181 4 562
  43.0516 0.2 28
  44.9969 0.8 112
  45.0336 7.1 999
  48.979 0.2 28
  51.0216 0.3 42
  55.0577 0.3 42
  57.0696 0.1 14
  65.0381 0.7 98
  69.032 0.4 56
  72.9848 0.4 56
  74.0146 0.2 28
  74.9985 0.1 14
  75.0274 0.1 14
  77.0382 1.5 211
  78.0449 0.3 42
  79.0536 0.5 70
  87.0422 0.4 56
  89.0373 2.2 309
  90.0463 0.9 126
  91.0531 1.9 267
  98.9994 1.3 182
  102.0462 0.2 28
  103.0524 0.3 42
  104.0583 0.1 14
  107.0459 0.4 56
  115.0521 1.1 154
  119.0468 0.1 14
  125.0155 1.1 154
  127.0522 0.5 70
  128.0612 1 140
  129.0715 1.1 154
  131.0437 0.2 28
  132.0546 0.1 14
  139.0553 0.2 28
  155.0626 0.1 14
  157.064 0.6 84
//
